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CHEMDIV-ZINC06996598

 MMsINC code: MMs01068462
Type: Ionized
Formula: C26H34N5O+
SMILES:   O=C(NCc1ccc(cc1)C)c1nc2c(nc(N3CC[NH+](CC3)C(CC)CC)cc2)cc1
InChI:   InChI=1/C26H33N5O/c1-4-21(5-2)30-14-16-31(17-15-30)25-13-12-22-23(29-25)10-11-24(28-22)26(32)27-18-20-8-6-19(3)7-9-20/h6-13,21H,4-5,14-18H2,1-3H3,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.592 g/mol  logS: -4.54392  SlogP: 3.02812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456392  Sterimol/B1: 2.22463  Sterimol/B2: 4.65184  Sterimol/B3: 6.94481
  Sterimol/B4: 7.45186  Sterimol/L: 22.1515 
 
 Surface and Volume Properties
  Accessible surface: 792.649  Positive charged surface: 555.014  Negative charged surface: 237.636  Volume: 450.875
  Hydrophobic surface: 642.687  Hydrophilic surface: 149.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01068461
CHEMDIV-ZINC06996598